GD138110

Name:

2-[3-(4-{[5-({4-amino-5-[(5-{[4-amino-5-({4-[(5-{[4-amino-5-({5-[(4-amino-5-{[5-({4-amino-4,6-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,6-dimethyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,6-dimethyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl}oxy)-4-hydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyphenyl)prop-2-enamido]ethane-1-sulfonic acid

Formula:

C88H148O46N6S2

Smiles:

CC1OC(OC2C(C)OC(OC3C(O)CC(OC4C(C)OC(OC5C(C)OC(OC6C(C)OC(OC7C(C)OC(OC8C(O)C(C)OC(OC9C(C)OC(OC%10C(C)OC(OC%11C(C)OC(OC%12C(C)OC(Oc%13ccc(C=CC(O)=NCCS(=O)(=O)O)cc%13O)C(OS(=O)(=O)O)C%12O)CC%11(C)N)C(O)C%10O)CC9(C)N)C8O)C(O)C7O)CC6(C)N)C(O)C5O)CC4(C)N)OC3C)CC2(C)N)C(O)C(O)C1O

Aglycone:

CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.O=S(=O)(O)CCN=C(O)C=Cc1ccc(O)c(O)c1.O=S(=O)(O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)CC(O)C1O.CC1OC(OC2C(O)C(C)OC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0030354

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00183

Formula: C7H15O3N

Smiles:

CC1OC(O)CC(C)(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-0.81	Num_rotatable_bonds:	0
MolWt:	161.2	Num_heavy_atoms:	11
TPSA:	75.71	NumAromaticRings:	0

AD50975

Formula: C11H13O6NS

Smiles:

O=S(=O)(O)CCN=C(O)C=Cc1ccc(O)c(O)c1

HBA:	7	RingCount:	1
HBD:	4	FractionCSP3:	0.18
AlogP:	0.96	Num_rotatable_bonds:	5
MolWt:	287.29	Num_heavy_atoms:	19
TPSA:	127.42	NumAromaticRings:	1